Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Huckel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D-9k mutant and calmodulin.

A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations

Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt screening of electrostatic interactions for moderately charged systems consistent with common proteins at physiological conditions. The limitations of the Debye-Huckel theory, which forms the statistical mechanical basis for the Tanford-Kirkwood result, become apparent for highly charged systems. It is shown, both by an analysis of the Debye-Huckel theory and by numerical simulations, that the difference in dielectric permittivity between macromolecule and surrounding solvent does not play a significant role for salt effects if the macromolecule is highly charged. By comparison to experimental data, the continuum dielectric model (combined with either an approximate effective Hamiltonian as in the Tanford-Kirkwood treatment or with exact Monte Carlo simulations) satisfactorily predicts the effects of charge mutation on metal ion binding constants, but only if the macromolecule and solvent are assigned the same or similar permittivities.

Knowledge gaps and bibliographical revision about descriptions of free-swimming anuran larvae from Brazil

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Relaxation-chaos phenomena in celestial mechanics. I. On wisdom's model for the 3/1 kirkwood gap

Sudden eccentricity increases of asteroidal motion in 3/1 resonance with Jupiter were discovered and explained by J. Wisdom through the occurrence of jumps in the action corresponding to the critical angle (resonant combination of the mean motions). We pursue some aspects of this mechanism, which could be termed relaxation-chaos: that is, an unconventional form of homoclinic behavior arising in perturbed integrable Hamiltonian systems for which the KAM theorem hypothesis do not hold. © 1987.

Color evaporation induced rapidity gaps

We show that soft color rearrangement of final states can account for the appearance of rapidity gaps between jets. In the color evaporation model the probability to form a gap is simply determined by the color multiplicity of the final state. This model has no free parameters and reproduces all data obtained by the ZEUS, H1, DØ, and CDF Collaborations. ©1999 The American Physical Society.

Color evaporation induced rapidity gaps

We show that soft color rearrangement of final states can account for the appearance of rapidity gaps between jets. In the color evaporation model the probability to form a gap is simply determined by the color multiplicity of the final state. This model has no free parameters and reproduces all data obtained by the ZEUS, H1, DØ, and CDF collaborations. © 2001 Elsevier Science B.V. All rights reserved.

Sustainable development 20 years on from the earth summit: progress, gaps and strategic guidelines for Latin America and the Caribbean

Includes bibliography

Sustainable development 20 years on from the earth summit: progress, gaps and strategic guidelines for Latin America and the Caribbean. Summary

Includes bibliography

Time for equality: closing gaps, opening trails. Thirty-third session of ECLAC

Incluye Bibliografía

Time for equality: closing gaps, opening trails. Thirty-third session of ECLAC. Summary

Spanish, french and portuguese versions available

Review of selected areas of research on the Caribbean subregion in the 2000s: identifying the main gaps

Includes bibliography

Structural reforms, technological gaps and economic development: a Latin American perspective

Includes bibliography

Bridging infrastructural gaps in Central America: prospects and potential for maritime transport

Includes bibliography

Gaps in the welfare State and reforms to pension systems in Latin America

Includes bibliography

A new approach to gender wage gaps in Chile

Includes bibliography